| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 14:30:39 UTC |
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| Updated at | 2022-09-12 14:30:40 UTC |
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| NP-MRD ID | NP0329785 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (3s,6r,7r,8s,11r,12s,15r,16r,19r,20s,21r)-8,19-dihydroxy-20-(hydroxymethyl)-3,7,11,16,20-pentamethyl-22-oxopentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-ene-7-carboxylic acid |
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| Description | (3S,6R,7R,8S,11R,12S,15R,16R,19R,20S,21R)-8,19-dihydroxy-20-(hydroxymethyl)-3,7,11,16,20-pentamethyl-22-oxopentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]Tricos-1(23)-ene-7-carboxylic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (3s,6r,7r,8s,11r,12s,15r,16r,19r,20s,21r)-8,19-dihydroxy-20-(hydroxymethyl)-3,7,11,16,20-pentamethyl-22-oxopentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-ene-7-carboxylic acid is found in Palhinhaea cernua. Based on a literature review very few articles have been published on (3S,6R,7R,8S,11R,12S,15R,16R,19R,20S,21R)-8,19-dihydroxy-20-(hydroxymethyl)-3,7,11,16,20-pentamethyl-22-oxopentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]Tricos-1(23)-ene-7-carboxylic acid. |
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| Structure | C[C@@]12CC[C@@H]3[C@](C)(CC[C@H](O)[C@]3(C)C(O)=O)[C@H]1CC[C@@H]1C(C2)=CC(=O)[C@H]2[C@@](C)(CO)[C@H](O)CC[C@]12C InChI=1S/C30H46O6/c1-26-11-8-21-28(3,13-10-23(34)30(21,5)25(35)36)20(26)7-6-18-17(15-26)14-19(32)24-27(18,2)12-9-22(33)29(24,4)16-31/h14,18,20-24,31,33-34H,6-13,15-16H2,1-5H3,(H,35,36)/t18-,20+,21-,22-,23+,24-,26+,27-,28-,29+,30-/m1/s1 |
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| Synonyms | | Value | Source |
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| (3S,6R,7R,8S,11R,12S,15R,16R,19R,20S,21R)-8,19-Dihydroxy-20-(hydroxymethyl)-3,7,11,16,20-pentamethyl-22-oxopentacyclo[13.8.0.0,.0,.0,]tricos-1(23)-ene-7-carboxylate | Generator |
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| Chemical Formula | C30H46O6 |
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| Average Mass | 502.6920 Da |
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| Monoisotopic Mass | 502.32944 Da |
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| IUPAC Name | Not Available |
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| Traditional Name | Not Available |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@@]12CC[C@@H]3[C@](C)(CC[C@H](O)[C@]3(C)C(O)=O)[C@H]1CC[C@@H]1C(C2)=CC(=O)[C@H]2[C@@](C)(CO)[C@H](O)CC[C@]12C |
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| InChI Identifier | InChI=1S/C30H46O6/c1-26-11-8-21-28(3,13-10-23(34)30(21,5)25(35)36)20(26)7-6-18-17(15-26)14-19(32)24-27(18,2)12-9-22(33)29(24,4)16-31/h14,18,20-24,31,33-34H,6-13,15-16H2,1-5H3,(H,35,36)/t18-,20+,21-,22-,23+,24-,26+,27-,28-,29+,30-/m1/s1 |
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| InChI Key | BATRMLNFDUPFQV-RFQRUVBFSA-N |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| 1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Prenol lipids |
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| Sub Class | Triterpenoids |
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| Direct Parent | Triterpenoids |
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| Alternative Parents | |
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| Substituents | - Triterpenoid
- Beta-hydroxy acid
- Cyclohexenone
- Hydroxy acid
- Cyclic alcohol
- Secondary alcohol
- Ketone
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Carbonyl group
- Primary alcohol
- Organic oxygen compound
- Organooxygen compound
- Aliphatic homopolycyclic compound
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| Molecular Framework | Aliphatic homopolycyclic compounds |
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| External Descriptors | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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